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Molecule
3-Carbethoxy-2-Piperidone
CAS: 3731-16-6 · C8H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3731-16-6
- Molecular Formula
- C8H13NO3
- Molecular Mass
- 171.20 g/mol
Identifiers
CAS Registry Number
3731-16-6
SMILES
CCOC(=O)C1CCCN=C1O
InChI Key
DUMNOWYWTAYLJN-UHFFFAOYSA-N
InChI
InChI=1S/C8H13NO3/c1-2-12-8(11)6-4-3-5-9-7(6)10/h6H,2-5H2,1H3,(H,9,10)
Names and Synonyms
- 3-Carbethoxy-2-Piperidone Systematic Name
- 3-Piperidinecarboxylic acid, 2-oxo-, ethyl ester Synonym
- Nipecotic acid, 2-oxo-, ethyl ester Synonym
- Ethyl 2-oxonipecotate Synonym
- 3-(Ethoxycarbonyl)-2-piperidone Synonym
- Ethyl 2-oxo-3-piperidinecarboxylate Synonym
- 3-Carbethoxy-2-piperidone Synonym
- NSC 38545 Synonym
- 2-Oxopiperidine-3-carboxylic acid ethyl ester Synonym
- Ethyl 2-oxo-piperidine-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.20 g/mol | CAS Common Chemistry |
| 171.196 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1C(=O)NCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NO3/c1-2-12-8(11)6-4-3-5-9-7(6)10/h6H,2-5H2,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=DUMNOWYWTAYLJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75 °C | CAS Common Chemistry |
| Name | 3-Carbethoxy-2-piperidone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 0.9159999999999999 | RDKit |
| 0.916 | RDKit | |
| Molar Refractivity | 44.28780000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 171.089543276 g/mol | RDKit |
| Boiling Point | 205-215 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 171.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H13NO3.
